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BDBM50298188

E3L051381
Internal ID: BDB051381
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051381/BDB051381.sdf
Basic Properties
Compound ID
E3L051381
Internal ID
BDB051381
Molecular formula
C26H45N3O6
Molecular weight
495.661000
Exact mass
495.330836
XLogP
2.5103
TPSA
118.1500
HBA / HBD
7 / 4
Rotatable bonds
18
Heavy atoms / rings
35 / 1
Activity summary
IC50 unknown 670.00000000 nM
1 activity record(s) imported
InChIKey
UZGIBNFOFCCMRH-HJNYFJLDSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CNC(C)C)NC(=O)c1ccc(OC)c(OCCCOC)c1
Aliases
BDBM50298188 (preferred) N-((2S,3S,5R)-6-(butylamino)-3-hydroxy-1-(isopropylamino)-5-methyl-6-oxohexan-2-yl)-4-methoxy-3-(3-methoxypropoxy)benzamide (source_name) BDBM50298188 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50298188 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50298188 Open - 10.1016/j.bmcl.2009.05.128 PMID: 19615901
PubChem CID45267720 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CNC(C)C)NC(=O)c1ccc(OC)c(OCCCOC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051381/BDB051381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051381/BDB051381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051381/BDB051381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051381/BDB051381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051381/BDB051381.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50298188 IC50 670 nM Moderate DOI: 10.1016/j.bmcl.2009.05.128
PMID: 19615901 		1